#!/bin/bash

#PBS -N MiniDFT_lg
#PBS -q regular
#PBS -l mppwidth=10000
#PBS -l mppnppn=16
#PBS -l walltime=0:30:00
#PBS -V
#PBS -j oe

cd $PBS_O_WORKDIR

export OMP_NUM_THREADS=1

CMD="aprun -n 10000 -N 16 ../src/mini_dft -ntg 5 -in large.in > large.out"
echo $CMD; $CMD; echo

